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(3S,6aS,8R,10aS)-8-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-N-(3-fluorophenyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide

C25H29ClFN3O5 — CID 54658821

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(3S,6aS,8R,10aS)-8-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-N-(3-fluorophenyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
SMILESO=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2cccc(F)c2)O1)NCc1ccccc1Cl
InChIInChI=1S/C25H29ClFN3O5/c26-21-7-2-1-4-16(21)12-28-24(32)11-20-8-9-22-23(35-20)15-34-14-19(31)13-30(22)25(33)29-18-6-3-5-17(27)10-18/h1-7,10,19-20,22-23,31H,8-9,11-15H2,(H,28,32)(H,29,33)/t19-,20+,22-,23+/m0/s1
InChIKeyXQNRAEHEBWFOEQ-PABCKOPISA-N
MW505.97 g/mol
LogP3.33
Rot. Bonds5

About (3S,6aS,8R,10aS)-8-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-N-(3-fluorophenyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide

(3S,6aS,8R,10aS)-8-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-N-(3-fluorophenyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide (PubChem CID 54658821) has the molecular formula C25H29ClFN3O5 and a molecular weight of 505.97 g/mol. Its IUPAC name is (3S,6aS,8R,10aS)-8-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-N-(3-fluorophenyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide.

Molecular Properties

Compound Name(3S,6aS,8R,10aS)-8-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-N-(3-fluorophenyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
PubChem CID54658821
Molecular FormulaC25H29ClFN3O5
Molecular Weight505.97 g/mol
Exact Mass505.18
IUPAC Name(3S,6aS,8R,10aS)-8-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-N-(3-fluorophenyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
SMILESO=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2cccc(F)c2)O1)NCc1ccccc1Cl
InChIInChI=1S/C25H29ClFN3O5/c26-21-7-2-1-4-16(21)12-28-24(32)11-20-8-9-22-23(35-20)15-34-14-19(31)13-30(22)25(33)29-18-6-3-5-17(27)10-18/h1-7,10,19-20,22-23,31H,8-9,11-15H2,(H,28,32)(H,29,33)/t19-,20+,22-,23+/m0/s1
InChIKeyXQNRAEHEBWFOEQ-PABCKOPISA-N
XLogP3.33
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.97
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S,6aS,8R,10aS)-8-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-N-(3-fluorophenyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6aS,8R,10aS)-8-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-N-(3-fluorophenyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide?
The IUPAC name of (3S,6aS,8R,10aS)-8-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-N-(3-fluorophenyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide (CID 54658821) is (3S,6aS,8R,10aS)-8-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-N-(3-fluorophenyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide.
What is the SMILES notation for (3S,6aS,8R,10aS)-8-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-N-(3-fluorophenyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide?
The canonical SMILES for (3S,6aS,8R,10aS)-8-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-N-(3-fluorophenyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide is O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2cccc(F)c2)O1)NCc1ccccc1Cl.
What is the InChIKey of (3S,6aS,8R,10aS)-8-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-N-(3-fluorophenyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide?
The InChIKey is XQNRAEHEBWFOEQ-PABCKOPISA-N. The full InChI is InChI=1S/C25H29ClFN3O5/c26-21-7-2-1-4-16(21)12-28-24(32)11-20-8-9-22-23(35-20)15-34-14-19(31)13-30(22)25(33)29-18-6-3-5-17(27)10-18/h1-7,10,19-20,22-23,31H,8-9,11-15H2,(H,28,32)(H,29,33)/t19-,20+,22-,23+/m0/s1.
What are the key properties of (3S,6aS,8R,10aS)-8-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-N-(3-fluorophenyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide?
(3S,6aS,8R,10aS)-8-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-N-(3-fluorophenyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide has a molecular weight of 505.97 g/mol, XLogP of 3.33, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6aS,8R,10aS)-8-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-N-(3-fluorophenyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide is sourced from PubChem (CID 54658821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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